PubChemLite - Notoginsenoside t2 (C37H62O10)

Structural Information

Molecular Formula

SMILES

C/C(=C\C(C1C(O1)(C)C)OC)/C2CCC3(C2C(CC4C3(CC(C5C4(CCC(C5(C)C)O)C)OC6C(C(C(C(O6)CO)O)O)O)C)O)C

InChI

InChI=1S/C37H62O10/c1-18(14-21(44-9)31-34(4,5)47-31)19-10-13-36(7)26(19)20(39)15-24-35(6)12-11-25(40)33(2,3)30(35)22(16-37(24,36)8)45-32-29(43)28(42)27(41)23(17-38)46-32/h14,19-32,38-43H,10-13,15-17H2,1-9H3/b18-14+

InChIKey

UWWGFPDRXDYTKI-NBVRZTHBSA-N

Compound name

2-[[17-[(E)-4-(3,3-dimethyloxiran-2-yl)-4-methoxybut-2-en-2-yl]-3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	667.44158	241.1
[M+Na]+	689.42352	245.4
[M+NH4]+	684.46812	250.5
[M+K]+	705.39746	254.9
[M-H]-	665.42702	250.6
[M+Na-2H]-	687.40897	262.5
[M]+	666.43375	245.9
[M]-	666.43485	245.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

667.44158

241.1

[M+Na]+

689.42352

245.4

[M+NH4]+

684.46812

250.5

[M+K]+

705.39746

254.9

[M-H]-

665.42702

250.6

[M+Na-2H]-

687.40897

262.5

[M]+

666.43375

245.9

[M]-

666.43485

245.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Notoginsenoside t2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe